(2S,7R,14S,15S)-14-{[(2-hydroxyethyl)amino]methyl}-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-ol

• ChemBase ID: 184917
• Molecular Formular: C22H39NO2
• Molecular Mass: 349.55056
• Monoisotopic Mass: 349.29807949
• SMILES: [C@@]12(C(C3C([C@@]4([C@@H](CC3)CCCC4)C)CC2)CC[C@@]1(O)CNCCO)C
• Canonical SMILES: OCCNC[C@]1(O)CCC2[C@]1(C)CCC1C2CC[C@@H]2[C@]1(C)CCCC2
• InChI: InChI=1S/C22H39NO2/c1-20-10-4-3-5-16(20)6-7-17-18(20)8-11-21(2)19(17)9-12-22(21,25)15-23-13-14-24/h16-19,23-25H,3-15H2,1-2H3/t16-,17?,18?,19?,20+,21+,22-/m1/s1
• InChIKey: GLWKVBMAXIHLJD-MSWJXISNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,7R,14S,15S)-14-{[(2-hydroxyethyl)amino]methyl}-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-ol
• IUPAC Traditional name: (2S,7R,14S,15S)-14-{[(2-hydroxyethyl)amino]methyl}-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-ol

Database IDs

• PubChem SID: 164240827
• PubChem CID: 16396124

CALCULATED PROPERTIES

• Acid pKa: 13.990338
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.265805
• LogD (pH = 7.4): 1.2285254
• Log P: 3.4597387
• Molar Refractivity: 101.868 cm^3
• Polarizability: 41.10378 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds